Using Two Group-Contribution Methods to Calculate Properties of Liquid Compounds Involved in the Cyclohexanone Production Operations

Abstract

A numerical application has been carried out to determine the thermophysical properties of more than fifty pure liquid compounds involved in the production process of cyclohexanone, whose real values are unknown, in many cases. Two group-contribution methods, the Joback and the Marrero–Gani methods, both used in the fields of physicochemistry and engineering, are employed. Both methods were implemented to evaluate critical properties, phase transition properties, and others, which are required for their use in industrial process simulation/design. The quality of the estimates is evaluated by comparing them with those from the literature, where available. In general, both models provide acceptable predictions, although each of them shows improvement for some of the properties considered, recommending their use, when required.